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YRe2SiH8

Alexandria ALEX

Alex-ID: agm007452553 · Space group: C2/m (#12)

Basic Information

Formula
YRe2SiH8
Alex-ID
agm007452553
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
97.99
ų
Cell a
4.3377
Å
Cell b
4.3443
Å
Cell c
6.3651
Å
α angle
70.65
°
β angle
70.87
°
γ angle
62.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YRe2SiH8
Y
1.00 · 8.3%
Re
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1484
eV/atom
Formation energy
-0.1838
eV/atom
Corrected total energy
-64.9062
eV
Raw total energy
-64.9062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_38_spg12

Decomposition

SiH20 YH3 Re8H Re2Si

Computed at

2025-04-28 18:43:31

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007452553).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007452553
data_agm007452553
_cell_length_a     4.33766
_cell_length_b     4.34431
_cell_length_c     6.36507
_cell_angle_alpha  70.64877
_cell_angle_beta   70.86578
_cell_angle_gamma  62.27463
_cell_volume       97.98637
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Re1 Re 0.28411 0.28221 0.12920 1.00000
  Re2 Re 0.71589 0.71779 0.87080 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  H1 H 0.94959 0.49984 0.65045 1.00000
  H2 H 0.52158 0.51784 0.14572 1.00000
  H3 H 0.05041 0.50016 0.34955 1.00000
  H4 H 0.47842 0.48216 0.85428 1.00000
  H5 H 0.50781 0.04676 0.34787 1.00000
  H6 H 0.49219 0.95324 0.65213 1.00000
  H7 H 0.03714 0.03361 0.29525 1.00000
  H8 H 0.96286 0.96639 0.70475 1.00000
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